73571
  -OEChem-02112006253D

 35 37  0     1  0  0  0  0  0999 V2000
   -0.1783   -0.6722   -0.1594 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2510    3.1720   -0.0571 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6847    2.2607    0.1140 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2139   -2.4546   -0.0308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4398   -0.9426   -0.2304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9704    0.3909    0.3931 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6474    1.7225   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7164    0.8575   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4326    0.0348    0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8161    2.0271   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687   -0.4274   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1005    1.0318    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0106   -1.5403   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2359   -0.1554    1.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9743   -0.1035   -1.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3931   -1.3684   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9362   -0.0856    0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5827   -0.4842    1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3212   -0.4323   -1.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1254   -0.6226   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6168   -2.2083    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7395    0.4551    1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2380    2.5299    0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8309    1.7053   -1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5915   -2.5417   -0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8279   -0.0512    2.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3621    0.0289   -1.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0041    0.0967    0.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2042   -0.6312    2.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7313   -0.5396   -2.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6510    2.1629    0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8884   -1.7268    0.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9783   -1.6507   -0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1167   -3.1824    0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6449   -0.9970   -1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
  3 31  1  0  0  0  0
  4 16  1  0  0  0  0
  4 21  1  0  0  0  0
  5 20  1  0  0  0  0
  5 35  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08517

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DJOJDHGQRNZXQQ-AWEZNQCLSA-N/SDF?record_type=3d

> <SMILES>
COC1=CC(O)=C2C(=O)C[C@H](OC2=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1

> <INCHI_KEY>
DJOJDHGQRNZXQQ-AWEZNQCLSA-N

> <FORMULA>
C16H14O5

> <MOLECULAR_WEIGHT>
286.2794

> <EXACT_MASS>
286.084123558

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.02658011227452416

> <JCHEM_AVERAGE_POLARIZABILITY>
29.408587431441507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
2.9810021063333334

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.538189206357423

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.62401089215263

> <JCHEM_PKA_STRONGEST_BASIC>
-4.601141020848354

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
75.77210000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decyl formate

> <JCHEM_VEBER_RULE>
0

$$$$